REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2em5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSST KSHQCHECGR GFTLKSHLNQ HQRIHTGEKP SGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 1.583 117.284 115.700 0.000 0.000 3.682 2 S HA -0.128 4.342 4.470 0.001 0.000 0.354 2 S C -0.680 173.921 174.600 0.001 0.000 1.034 2 S CA -0.116 58.084 58.200 0.001 0.000 1.084 2 S CB 0.083 63.283 63.200 0.000 0.000 0.903 2 S HN -0.034 8.276 8.310 0.001 0.000 0.470 3 S N 0.069 115.770 115.700 0.001 0.000 3.517 3 S HA -0.137 4.334 4.470 0.001 0.000 0.284 3 S C -0.172 174.429 174.600 0.002 0.000 1.260 3 S CA 0.450 58.651 58.200 0.001 0.000 0.975 3 S CB -0.726 62.475 63.200 0.001 0.000 1.540 3 S HN 0.163 8.473 8.310 0.001 0.000 0.506 4 G N 3.909 112.710 108.800 0.002 0.000 3.307 4 G HA2 -0.047 3.915 3.960 0.004 0.000 0.147 4 G HA3 -0.047 3.915 3.960 0.003 0.000 0.147 4 G C -1.892 173.010 174.900 0.003 0.000 1.183 4 G CA 0.706 45.808 45.100 0.003 0.000 1.485 4 G HN -0.399 7.863 8.290 0.002 0.029 0.726 5 S N -0.563 115.139 115.700 0.004 0.000 3.425 5 S HA -0.247 4.225 4.470 0.003 0.000 0.377 5 S C -0.542 174.061 174.600 0.005 0.000 0.989 5 S CA 0.008 58.210 58.200 0.003 0.000 1.183 5 S CB -0.302 62.900 63.200 0.002 0.000 0.908 5 S HN -0.246 8.066 8.310 0.003 0.000 0.472 6 S N 1.649 117.353 115.700 0.007 0.000 3.455 6 S HA -0.056 4.419 4.470 0.008 0.000 0.288 6 S C -0.029 174.579 174.600 0.013 0.000 1.231 6 S CA 0.322 58.528 58.200 0.010 0.000 1.031 6 S CB -0.704 62.503 63.200 0.012 0.000 1.570 6 S HN -0.044 8.260 8.310 0.007 0.010 0.519 7 G N 4.770 113.576 108.800 0.010 0.000 3.919 7 G HA2 0.121 4.090 3.960 0.016 0.000 0.284 7 G HA3 0.121 4.086 3.960 0.008 0.000 0.284 7 G C -1.434 173.469 174.900 0.006 0.000 2.841 7 G CA 0.639 45.745 45.100 0.010 0.000 0.605 7 G HN -0.250 8.015 8.290 0.007 0.029 0.337 8 S N 2.288 117.992 115.700 0.006 0.000 2.745 8 S HA 0.365 4.834 4.470 -0.001 0.000 0.292 8 S C -0.603 173.997 174.600 0.000 0.000 1.133 8 S CA -0.211 57.990 58.200 0.001 0.000 0.998 8 S CB 1.756 64.956 63.200 -0.001 0.000 1.087 8 S HN -0.182 8.134 8.310 0.010 0.000 0.551 9 S N 0.711 116.407 115.700 -0.006 0.000 2.733 9 S HA 0.356 4.823 4.470 -0.005 0.000 0.294 9 S C 0.389 174.979 174.600 -0.017 0.000 1.149 9 S CA 0.102 58.296 58.200 -0.010 0.000 1.034 9 S CB 1.741 64.933 63.200 -0.014 0.000 1.015 9 S HN 0.037 8.342 8.310 -0.008 0.000 0.486 10 T N 1.393 115.935 114.554 -0.020 0.000 3.034 10 T HA 0.032 4.366 4.350 -0.027 0.000 0.248 10 T C 0.204 174.882 174.700 -0.036 0.000 1.040 10 T CA 0.442 62.524 62.100 -0.029 0.000 1.107 10 T CB 0.659 69.505 68.868 -0.037 0.000 0.932 10 T HN 0.586 8.817 8.240 -0.015 0.000 0.474 11 K N 0.032 120.411 120.400 -0.035 0.000 2.532 11 K HA 0.186 4.479 4.320 -0.044 0.000 0.265 11 K C -0.709 175.856 176.600 -0.058 0.000 0.948 11 K CA -0.443 55.819 56.287 -0.040 0.000 0.842 11 K CB 1.911 34.392 32.500 -0.032 0.000 1.392 11 K HN -0.758 7.476 8.250 -0.026 0.000 0.436 12 S N 1.135 116.755 115.700 -0.132 0.000 2.365 12 S HA -0.175 4.192 4.470 -0.172 0.000 0.221 12 S C 0.157 174.613 174.600 -0.240 0.000 1.037 12 S CA 2.111 60.152 58.200 -0.266 0.000 1.060 12 S CB 0.285 63.181 63.200 -0.506 0.000 0.974 12 S HN 0.350 8.588 8.310 -0.121 0.000 0.427 13 H N 0.176 119.302 119.070 0.093 0.000 2.820 13 H HA 0.162 4.777 4.556 0.098 0.000 0.278 13 H C -1.809 173.627 175.328 0.179 0.000 1.142 13 H CA -1.567 54.560 56.048 0.132 0.000 1.346 13 H CB -1.100 28.756 29.762 0.157 0.000 1.438 13 H HN -0.641 7.465 8.280 -0.289 0.000 0.473 14 Q N 3.338 123.274 119.800 0.226 0.000 2.345 14 Q HA 0.556 5.174 4.340 0.198 -0.159 0.268 14 Q C -1.362 174.776 176.000 0.230 0.000 1.054 14 Q CA -1.462 54.455 55.803 0.191 0.000 0.835 14 Q CB 2.881 31.681 28.738 0.103 0.000 1.339 14 Q HN 0.100 8.482 8.270 0.186 0.000 0.447 15 C N 4.556 124.012 119.300 0.260 0.000 2.466 15 C HA 0.159 4.792 4.460 0.288 0.000 0.379 15 C C -0.221 174.917 174.990 0.247 0.000 1.251 15 C CA -0.544 58.651 59.018 0.295 0.000 2.263 15 C CB 2.040 30.045 27.740 0.441 0.000 2.511 15 C HN 0.653 8.902 8.230 0.227 0.117 0.573 16 H N 4.069 123.185 119.070 0.078 0.000 2.654 16 H HA 0.144 4.717 4.556 0.028 0.000 0.264 16 H C 0.408 175.712 175.328 -0.041 0.000 0.954 16 H CA 1.784 57.844 56.048 0.021 0.000 1.199 16 H CB 0.433 30.203 29.762 0.015 0.000 1.446 16 H HN 0.430 8.865 8.280 0.257 0.000 0.516 17 E N -0.678 119.455 120.200 -0.112 0.000 2.072 17 E HA -0.150 4.002 4.350 -0.329 0.000 0.191 17 E C 0.633 177.049 176.600 -0.308 0.000 0.985 17 E CA 1.589 57.746 56.400 -0.405 0.000 0.801 17 E CB 0.085 29.130 29.700 -1.091 0.000 0.750 17 E HN 0.269 8.629 8.360 0.000 0.000 0.452 18 C N -5.963 113.285 119.300 -0.087 0.000 2.683 18 C HA 0.433 4.894 4.460 0.001 0.000 0.491 18 C C 0.189 175.211 174.990 0.054 0.000 1.342 18 C CA -0.151 58.900 59.018 0.056 0.000 2.476 18 C CB 2.542 30.445 27.740 0.271 0.000 3.150 18 C HN -0.360 7.882 8.230 0.019 0.000 0.551 19 G N 1.085 109.942 108.800 0.094 0.000 2.186 19 G HA2 -0.293 3.937 3.960 0.091 0.000 0.130 19 G HA3 -0.293 3.688 3.960 0.036 0.000 0.130 19 G C -0.752 174.170 174.900 0.037 0.000 1.031 19 G CA -0.310 44.830 45.100 0.067 0.000 0.697 19 G HN 0.017 8.402 8.290 0.159 0.000 0.494 20 R N -0.871 119.657 120.500 0.046 0.000 2.541 20 R HA 0.125 4.365 4.340 -0.167 0.000 0.263 20 R C -1.171 175.020 176.300 -0.181 0.000 1.112 20 R CA -0.288 55.728 56.100 -0.141 0.000 1.170 20 R CB 1.971 32.095 30.300 -0.294 0.000 1.167 20 R HN -0.587 7.774 8.270 0.152 0.000 0.582 21 G N -1.966 106.544 108.800 -0.484 0.000 2.591 21 G HA2 0.695 4.765 3.960 -0.067 0.000 0.306 21 G HA3 0.695 4.520 3.960 -0.225 0.000 0.306 21 G C -1.700 172.795 174.900 -0.675 0.000 1.334 21 G CA -0.454 44.443 45.100 -0.340 0.000 0.981 21 G HN 0.003 7.889 8.290 -0.673 0.000 0.491 22 F N 1.744 121.743 119.950 0.082 0.000 2.578 22 F HA 0.302 4.902 4.527 0.123 0.000 0.311 22 F C -0.002 175.930 175.800 0.219 0.000 1.094 22 F CA -0.876 57.219 58.000 0.158 0.000 0.923 22 F CB 3.665 42.785 39.000 0.200 0.000 1.230 22 F HN 0.728 9.072 8.300 0.250 0.106 0.450 23 T N 3.000 117.789 114.554 0.392 0.000 2.770 23 T HA -0.195 4.242 4.350 0.146 0.000 0.263 23 T C -0.011 174.895 174.700 0.343 0.000 1.039 23 T CA 3.184 65.441 62.100 0.263 0.000 1.142 23 T CB 0.264 69.246 68.868 0.190 0.000 0.868 23 T HN 0.390 8.887 8.240 0.429 0.000 0.435 24 L N 1.641 123.009 121.223 0.241 0.000 2.257 24 L HA 0.104 4.497 4.340 0.088 0.000 0.290 24 L C 0.057 176.843 176.870 -0.139 0.000 1.044 24 L CA -0.719 54.087 54.840 -0.058 0.000 0.810 24 L CB 0.399 42.101 42.059 -0.594 0.000 1.193 24 L HN -0.847 7.602 8.230 0.364 0.000 0.425 25 K N 6.923 127.040 120.400 -0.472 0.000 2.071 25 K HA -0.520 2.945 4.320 -1.426 0.000 0.217 25 K C 1.377 177.748 176.600 -0.383 0.000 1.054 25 K CA 3.626 59.365 56.287 -0.915 0.000 0.937 25 K CB -0.328 31.694 32.500 -0.797 0.000 0.719 25 K HN -0.116 7.991 8.250 -0.238 0.000 0.454 26 S N -2.433 113.094 115.700 -0.287 0.000 2.378 26 S HA -0.384 3.989 4.470 -0.161 0.000 0.229 26 S C 2.062 176.576 174.600 -0.143 0.000 1.052 26 S CA 3.657 61.742 58.200 -0.192 0.000 1.084 26 S CB -0.493 62.606 63.200 -0.169 0.000 0.950 26 S HN 0.146 8.286 8.310 -0.290 -0.003 0.440 27 H N 1.340 120.317 119.070 -0.155 0.000 2.261 27 H HA -0.427 4.027 4.556 -0.169 0.000 0.290 27 H C 2.375 177.300 175.328 -0.672 0.000 1.081 27 H CA 2.526 58.424 56.048 -0.250 0.000 1.196 27 H CB -0.107 29.649 29.762 -0.010 0.000 1.350 27 H HN -0.465 7.542 8.280 -0.333 0.073 0.498 28 L N -1.494 119.295 121.223 -0.723 0.000 1.971 28 L HA -0.455 2.692 4.340 -1.988 0.000 0.215 28 L C 1.332 178.012 176.870 -0.315 0.000 1.072 28 L CA 3.218 57.534 54.840 -0.874 0.000 0.758 28 L CB -0.445 41.517 42.059 -0.161 0.000 0.889 28 L HN -0.600 7.444 8.230 -0.310 0.000 0.433 29 N N -1.833 116.752 118.700 -0.192 0.000 2.073 29 N HA -0.566 4.134 4.740 -0.066 0.000 0.199 29 N C 2.356 177.805 175.510 -0.103 0.000 1.023 29 N CA 3.374 56.358 53.050 -0.110 0.000 0.880 29 N CB -0.345 38.076 38.487 -0.110 0.000 1.052 29 N HN -0.210 8.045 8.380 -0.210 0.000 0.449 30 Q N -2.371 117.356 119.800 -0.122 0.000 2.167 30 Q HA -0.320 3.975 4.340 -0.076 0.000 0.202 30 Q C 1.676 177.615 176.000 -0.102 0.000 0.970 30 Q CA 2.783 58.531 55.803 -0.093 0.000 0.855 30 Q CB 0.213 28.913 28.738 -0.065 0.000 0.911 30 Q HN -0.132 8.054 8.270 -0.144 -0.002 0.438 31 H N -0.294 118.623 119.070 -0.256 0.000 2.299 31 H HA -0.194 4.279 4.556 -0.138 0.000 0.302 31 H C 2.290 177.542 175.328 -0.127 0.000 1.078 31 H CA 3.115 59.042 56.048 -0.202 0.000 1.323 31 H CB 0.012 29.580 29.762 -0.323 0.000 1.381 31 H HN -0.246 7.782 8.280 -0.197 0.134 0.498 32 Q N -0.846 118.805 119.800 -0.248 0.000 2.242 32 Q HA -0.430 3.854 4.340 -0.093 0.000 0.211 32 Q C 2.778 178.656 176.000 -0.204 0.000 0.992 32 Q CA 3.319 59.038 55.803 -0.140 0.000 0.889 32 Q CB -0.430 28.352 28.738 0.073 0.000 0.913 32 Q HN 0.391 8.554 8.270 -0.001 0.107 0.422 33 R N -1.974 118.412 120.500 -0.189 0.000 2.133 33 R HA -0.359 4.073 4.340 -0.087 -0.144 0.247 33 R C 2.204 178.386 176.300 -0.197 0.000 1.151 33 R CA 2.981 58.995 56.100 -0.143 0.000 0.971 33 R CB -0.398 29.834 30.300 -0.113 0.000 0.866 33 R HN -0.729 7.301 8.270 -0.169 0.138 0.447 34 I N -5.920 114.437 120.570 -0.355 0.000 2.248 34 I HA -0.379 3.653 4.170 -0.231 0.000 0.248 34 I C 0.991 176.903 176.117 -0.341 0.000 1.107 34 I CA 2.781 63.850 61.300 -0.385 0.000 1.373 34 I CB -0.268 37.406 38.000 -0.543 0.000 1.055 34 I HN -0.003 7.830 8.210 -0.431 0.119 0.418 35 H N -2.269 116.721 119.070 -0.133 0.000 2.448 35 H HA 0.090 4.611 4.556 -0.058 0.000 0.292 35 H C 0.444 175.741 175.328 -0.051 0.000 1.035 35 H CA 1.282 57.284 56.048 -0.077 0.000 1.349 35 H CB 0.948 30.670 29.762 -0.067 0.000 1.425 35 H HN -0.076 7.733 8.280 -0.559 0.135 0.539 36 T N -0.111 114.465 114.554 0.038 0.000 2.847 36 T HA 0.151 4.515 4.350 0.023 0.000 0.291 36 T C -1.199 173.490 174.700 -0.018 0.000 0.998 36 T CA -1.409 60.701 62.100 0.017 0.000 0.967 36 T CB 1.037 69.921 68.868 0.026 0.000 0.954 36 T HN -0.629 7.510 8.240 -0.007 0.097 0.441 37 G N 5.547 114.338 108.800 -0.016 0.000 3.227 37 G HA2 0.212 4.152 3.960 -0.033 0.000 0.171 37 G HA3 0.212 4.158 3.960 -0.023 0.000 0.171 37 G C -0.928 173.962 174.900 -0.016 0.000 1.463 37 G CA -0.370 44.716 45.100 -0.023 0.000 1.016 37 G HN 0.109 8.395 8.290 -0.007 0.000 0.594 38 E N 1.612 121.803 120.200 -0.014 0.000 3.351 38 E HA 0.128 4.472 4.350 -0.010 0.000 0.220 38 E C -0.551 176.044 176.600 -0.007 0.000 1.150 38 E CA -0.558 55.836 56.400 -0.011 0.000 1.359 38 E CB 0.007 29.700 29.700 -0.012 0.000 1.365 38 E HN 0.185 8.536 8.360 -0.015 0.000 0.434 39 K N -0.539 119.858 120.400 -0.005 0.000 3.356 39 K HA -0.270 4.049 4.320 -0.002 0.000 0.270 39 K C -1.963 174.634 176.600 -0.004 0.000 0.901 39 K CA -0.039 56.246 56.287 -0.003 0.000 0.688 39 K CB -1.337 31.162 32.500 -0.002 0.000 1.460 39 K HN 0.337 8.531 8.250 -0.005 0.053 0.458 40 P HA 0.067 4.483 4.420 -0.006 0.000 0.272 40 P C -0.038 177.260 177.300 -0.004 0.000 1.223 40 P CA -0.332 62.764 63.100 -0.005 0.000 0.784 40 P CB 0.396 32.092 31.700 -0.007 0.000 0.923 41 S N 2.029 117.727 115.700 -0.003 0.000 2.439 41 S HA 0.209 4.678 4.470 -0.002 0.000 0.282 41 S C -0.098 174.501 174.600 -0.002 0.000 1.170 41 S CA 0.496 58.694 58.200 -0.002 0.000 1.054 41 S CB 0.232 63.431 63.200 -0.002 0.000 0.956 41 S HN 0.194 8.501 8.310 -0.004 0.000 0.490 42 G N 3.722 112.521 108.800 -0.002 0.000 2.339 42 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.302 42 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.302 42 G C -3.382 171.518 174.900 -0.000 0.000 1.425 42 G CA -0.371 44.728 45.100 -0.001 0.000 0.899 42 G HN -0.076 8.213 8.290 -0.001 0.000 0.619 43 P HA 0.122 4.542 4.420 0.001 0.000 0.269 43 P C -0.497 176.804 177.300 0.002 0.000 1.252 43 P CA -0.213 62.888 63.100 0.001 0.000 0.780 43 P CB 0.240 31.941 31.700 0.001 0.000 0.829 44 S N 5.011 120.713 115.700 0.003 0.000 2.414 44 S HA -0.055 4.417 4.470 0.003 0.000 0.290 44 S C 0.409 175.013 174.600 0.006 0.000 1.160 44 S CA -0.272 57.931 58.200 0.004 0.000 1.069 44 S CB 0.279 63.483 63.200 0.006 0.000 1.012 44 S HN 0.123 8.435 8.310 0.003 0.000 0.510 45 S N 5.395 121.098 115.700 0.006 0.000 2.564 45 S HA -0.144 4.329 4.470 0.005 0.000 0.263 45 S C 1.461 176.067 174.600 0.010 0.000 1.378 45 S CA 0.199 58.404 58.200 0.007 0.000 0.996 45 S CB 0.795 63.999 63.200 0.007 0.000 0.881 45 S HN 0.147 8.460 8.310 0.004 0.000 0.555 46 G N 0.000 108.806 108.800 0.009 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 46 G CA 0.000 45.106 45.100 0.010 0.000 0.502 46 G HN 0.000 8.295 8.290 0.008 0.000 0.925